element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 16:25:22 -396.244370 5.624009 BFGS: 1 16:25:23 -399.396822 1.427142 BFGS: 2 16:25:23 -399.740865 0.563856 BFGS: 3 16:25:23 -399.796723 0.591594 BFGS: 4 16:25:23 -399.815923 0.583723 BFGS: 5 16:25:23 -399.853121 0.545994 BFGS: 6 16:25:23 -399.892276 0.499575 BFGS: 7 16:25:23 -399.929894 0.459098 BFGS: 8 16:25:23 -399.967356 0.423720 BFGS: 9 16:25:23 -400.004536 0.392392 BFGS: 10 16:25:23 -400.041403 0.364766 BFGS: 11 16:25:23 -400.077968 0.340183 BFGS: 12 16:25:23 -400.114236 0.317673 BFGS: 13 16:25:23 -400.150234 0.296823 BFGS: 14 16:25:23 -400.185960 0.284498 BFGS: 15 16:25:23 -400.221362 0.297244 BFGS: 16 16:25:23 -400.256363 0.305924 BFGS: 17 16:25:23 -400.290863 0.311073 BFGS: 18 16:25:23 -400.324764 0.313160 BFGS: 19 16:25:23 -400.357937 0.312553 BFGS: 20 16:25:23 -400.390318 0.309498 BFGS: 21 16:25:23 -400.421743 0.303921 BFGS: 22 16:25:23 -400.452160 0.296494 BFGS: 23 16:25:23 -400.481381 0.287098 BFGS: 24 16:25:23 -400.509310 0.275792 BFGS: 25 16:25:23 -400.535795 0.262949 BFGS: 26 16:25:23 -400.560779 0.261604 BFGS: 27 16:25:23 -400.584161 0.269535 BFGS: 28 16:25:24 -400.605862 0.277132 BFGS: 29 16:25:24 -400.625805 0.284244 BFGS: 30 16:25:24 -400.643890 0.290758 BFGS: 31 16:25:24 -400.660041 0.296538 BFGS: 32 16:25:24 -400.674217 0.301514 BFGS: 33 16:25:24 -400.686392 0.305622 BFGS: 34 16:25:24 -400.696551 0.308772 BFGS: 35 16:25:24 -400.704726 0.310365 BFGS: 36 16:25:24 -400.711060 0.309756 BFGS: 37 16:25:24 -400.715799 0.306239 BFGS: 38 16:25:24 -400.719757 0.297175 BFGS: 39 16:25:24 -400.724133 0.281542 BFGS: 40 16:25:24 -400.733481 0.243054 BFGS: 41 16:25:24 -400.742857 0.203832 BFGS: 42 16:25:24 -400.752448 0.164337 BFGS: 43 16:25:24 -400.761543 0.132162 BFGS: 44 16:25:24 -400.769248 0.109865 BFGS: 45 16:25:24 -400.774801 0.073930 BFGS: 46 16:25:25 -400.777657 0.052470 BFGS: 47 16:25:25 -400.779278 0.038751 BFGS: 48 16:25:25 -400.781877 0.040159 BFGS: 49 16:25:25 -400.783082 0.041358 BFGS: 50 16:25:25 -400.783970 0.035436 BFGS: 51 16:25:25 -400.784899 0.025369 BFGS: 52 16:25:25 -400.786142 0.018088 BFGS: 53 16:25:25 -400.787115 0.007405 BFGS: 54 16:25:25 -400.787497 0.006247 BFGS: 55 16:25:25 -400.787563 0.004536 BFGS: 56 16:25:26 -400.787573 0.003276 BFGS: 57 16:25:26 -400.787578 0.002102 BFGS: 58 16:25:26 -400.787580 0.001088 BFGS: 59 16:25:26 -400.787581 0.000564 BFGS: 60 16:25:26 -400.787581 0.000234 BFGS: 61 16:25:26 -400.787581 0.000113 BFGS: 62 16:25:27 -400.787581 0.000030 BFGS: 63 16:25:27 -400.787581 0.000007 BFGS: 64 16:25:27 -400.787581 0.000001 BFGS: 65 16:25:27 -400.787581 0.000000 BFGS: 66 16:25:27 -400.787581 0.000000 BFGS: 67 16:25:27 -400.787581 0.000000 Minimization converged after 67 steps. Maximum force component: 3.915313443769073e-09 eV/Angstrom Maximum stress component: 3.524417268209453e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.42491231e-01 5.39232174e-33 1.07852781e-32] [7.57508769e-01 1.46367854e-32 1.52496880e-33] [0.00000000e+00 2.42491231e-01 0.00000000e+00] [0.00000000e+00 7.57508769e-01 0.00000000e+00] [2.57508769e-01 5.00000000e-01 5.00000000e-01] [7.42491231e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.57508769e-01 5.00000000e-01] [5.00000000e-01 7.42491231e-01 5.00000000e-01] [8.62931672e-01 5.98445153e-01 9.01154796e-01] [1.37068328e-01 4.01554847e-01 9.01154796e-01] [4.01554847e-01 8.62931672e-01 9.01154796e-01] [5.98445153e-01 1.37068328e-01 9.01154796e-01] [1.37068328e-01 5.98445153e-01 9.88452043e-02] [8.62931672e-01 4.01554847e-01 9.88452043e-02] [5.98445153e-01 8.62931672e-01 9.88452043e-02] [4.01554847e-01 1.37068328e-01 9.88452043e-02] [6.37068328e-01 9.01554847e-01 5.98845204e-01] [3.62931672e-01 9.84451530e-02 5.98845204e-01] [9.84451530e-02 6.37068328e-01 5.98845204e-01] [9.01554847e-01 3.62931672e-01 5.98845204e-01] [3.62931672e-01 9.01554847e-01 4.01154796e-01] [6.37068328e-01 9.84451530e-02 4.01154796e-01] [9.01554847e-01 6.37068328e-01 4.01154796e-01] [9.84451530e-02 3.62931672e-01 4.01154796e-01] [8.08082224e-01 6.16551304e-01 6.22247988e-01] [1.91917776e-01 3.83448696e-01 6.22247988e-01] [3.83448696e-01 8.08082224e-01 6.22247988e-01] [6.16551304e-01 1.91917776e-01 6.22247988e-01] [1.91917776e-01 6.16551304e-01 3.77752012e-01] [8.08082224e-01 3.83448696e-01 3.77752012e-01] [6.16551304e-01 8.08082224e-01 3.77752012e-01] [3.83448696e-01 1.91917776e-01 3.77752012e-01] [6.91917776e-01 8.83448696e-01 8.77752012e-01] [3.08082224e-01 1.16551304e-01 8.77752012e-01] [1.16551304e-01 6.91917776e-01 8.77752012e-01] [8.83448696e-01 3.08082224e-01 8.77752012e-01] [3.08082224e-01 8.83448696e-01 1.22247988e-01] [6.91917776e-01 1.16551304e-01 1.22247988e-01] [8.83448696e-01 6.91917776e-01 1.22247988e-01] [1.16551304e-01 3.08082224e-01 1.22247988e-01]] cellpar = Cell([[11.707470011578662, 2.587515831812443e-37, 6.919410473337116e-41], [-1.994204343960747e-36, 11.707470011578659, 7.231365808532323e-19], [-3.1870653146595027e-38, 3.190455915005753e-19, 5.144198168382586]]) forces = [[ 7.21528546e-31 -2.88611418e-31 -1.52177131e-30] [ 1.15444567e-30 -6.29206485e-50 -1.01451421e-30] [ 1.15444567e-30 6.29206485e-50 1.01451421e-30] [ 2.88611418e-31 -2.16458564e-31 -1.52177131e-30] [ 1.96643730e-67 -1.15444567e-30 -7.13067722e-50] [ 5.86788502e-67 -3.46333702e-30 5.07257103e-31] [ 2.88611418e-31 1.15444567e-30 -1.01451421e-30] [-5.77222837e-31 -5.77222837e-31 -1.52177131e-30] [ 3.02709590e-09 -1.15444567e-30 -5.34158709e-50] [-3.02709590e-09 1.73166851e-30 8.90692570e-50] [-1.15444567e-30 3.02709590e-09 1.87101778e-28] [ 1.15444567e-30 -3.02709590e-09 -1.87054223e-28] [-3.02709590e-09 -1.73166851e-30 -6.34071379e-32] [ 3.02709590e-09 1.15444567e-30 -2.53628551e-31] [ 1.15444567e-30 -3.02709590e-09 -1.86974964e-28] [-1.15444567e-30 3.02709590e-09 1.87101778e-28] [ 1.08297671e-09 -3.32590126e-09 3.91531344e-09] [-1.08297671e-09 3.32590126e-09 3.91531344e-09] [ 3.32590126e-09 1.08297671e-09 3.91531344e-09] [-3.32590126e-09 -1.08297671e-09 3.91531344e-09] [-1.08297671e-09 -3.32590126e-09 -3.91531344e-09] [ 1.08297671e-09 3.32590126e-09 -3.91531344e-09] [-3.32590126e-09 1.08297671e-09 -3.91531344e-09] [ 3.32590126e-09 -1.08297671e-09 -3.91531344e-09] [-1.08297671e-09 3.32590126e-09 -3.91531344e-09] [ 1.08297671e-09 -3.32590126e-09 -3.91531344e-09] [-3.32590126e-09 -1.08297671e-09 -3.91531344e-09] [ 3.32590126e-09 1.08297671e-09 -3.91531344e-09] [ 1.08297671e-09 3.32590126e-09 3.91531344e-09] [-1.08297671e-09 -3.32590126e-09 3.91531344e-09] [ 3.32590126e-09 -1.08297671e-09 3.91531344e-09] [-3.32590126e-09 1.08297671e-09 3.91531344e-09] [-3.10827544e-09 -3.82604242e-09 -2.90148131e-09] [ 3.10827544e-09 3.82604242e-09 -2.90148131e-09] [ 3.82604242e-09 -3.10827544e-09 -2.90148131e-09] [-3.82604242e-09 3.10827544e-09 -2.90148131e-09] [ 3.10827544e-09 -3.82604242e-09 2.90148131e-09] [-3.10827544e-09 3.82604242e-09 2.90148131e-09] [-3.82604242e-09 -3.10827544e-09 2.90148131e-09] [ 3.82604242e-09 3.10827544e-09 2.90148131e-09] [ 3.10827544e-09 3.82604242e-09 2.90148131e-09] [-3.10827544e-09 -3.82604242e-09 2.90148131e-09] [-3.82604242e-09 3.10827544e-09 2.90148131e-09] [ 3.82604242e-09 -3.10827544e-09 2.90148131e-09] [-3.10827544e-09 3.82604242e-09 -2.90148131e-09] [ 3.10827544e-09 -3.82604242e-09 -2.90148131e-09] [ 3.82604242e-09 3.10827544e-09 -2.90148131e-09] [-3.82604242e-09 -3.10827544e-09 -2.90148131e-09]] stress = [2.68681346e-11 2.68681346e-11 3.52441727e-11 1.27266388e-28 3.27461086e-33 4.43254431e-51] energy per atom = -8.34974127252182 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0